Molecular Properties | |
SMILES: | O=C(CCc1cnc(OP(=O)(O)O)nc1)Nc1ccccc1 |
MW: | 323.07 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 121.64 |
cLogP: | 1.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aryl_phosphonate
phosphor
S/PO3 groups
Phosphoric acid
AAR-UNI-c25c2f1e-33
0.382
GIA-UNK-3f36037a-7
0.365
SAD-SAT-6b5a89f0-8
0.362
MAR-TRE-4f781e27-49
0.347
DAR-DIA-03336633-15
0.333
MAR-TRE-14ce9fd6-61
0.324
GIA-UNK-3f36037a-4
0.314
AAR-UNI-c25c2f1e-71
0.309
MAR-TRE-3e4e6814-87
0.304
MAR-TRE-3e4e6814-50
0.300
DAR-DIA-23aa0b97-20
0.299
MAR-TRE-4b834d9a-78
0.296
MAR-TRE-3e4e6814-39
0.296
WIL-LEE-23e8b574-6
0.296
SAN-PRS-52b81272-2
0.296
CHR-SOS-7098f804-9
0.290
MAR-TRE-74c6519b-46
0.289
CLI-UNI-032f7715-2
0.288
MAR-TRE-1c920f6f-42
0.284
GIA-UNK-3f36037a-2
0.284
MAR-TRE-f6f5f473-39
0.279
ALE-UNK-fca05062-4
0.278
DAR-DIA-03336633-2
0.277
AAR-UNI-c25c2f1e-39
0.276
AAR-POS-d2a4d1df-11
0.275
CHA-MCP-85291e1d-4
0.274
CUN-WAB-25b584ee-2
0.273
SID-ELM-8b394441-5
0.273
AAR-UNI-c25c2f1e-100
0.272
BAR-COM-4e090d3a-11
0.271
JAG-SYN-9c2cd0bd-8
0.269
NIC-UNI-0cb6411b-1
0.269
SID-ELM-b654bfa2-6
0.268
MAR-TRE-04c86cea-97
0.268
AAR-UNI-c25c2f1e-52
0.267
SID-ELM-b654bfa2-2
0.266
AAR-UNI-c25c2f1e-45
0.265
HAN-NEW-5f56c3bc-1
0.263
MAR-TRE-b77b7921-9
0.263
WIL-UNI-5578df48-8
0.263
MAR-TRE-9d18ae8c-52
0.261
SAD-SAT-2fd372d1-8
0.260
SID-ELM-2583a2cd-5
0.260
SID-ELM-8b394441-7
0.259
MAR-TRE-74c6519b-52
0.259
WES-WAB-2b40d25a-1
0.258
MAX-MCD-16e3709a-1
0.258
MAR-TRE-b77b7921-67
0.257
AHN-SAT-de2502ba-7
0.257
NAU-LAT-64f4b287-9
0.257
SID-ELM-2583a2cd-6
0.257
BEN-DND-031a96cc-8
0.257
MAR-TRE-e86a56b5-66
0.256
SID-ELM-2583a2cd-14
0.256
WIL-UNI-5578df48-11
0.256
SID-ELM-2583a2cd-17
0.256
AAR-UNI-c25c2f1e-40
0.256
AAR-UNI-c25c2f1e-64
0.256
ROM-UNK-ef52a3c9-4
0.256
WES-WAB-6f418dc2-1
0.256
BAR-COM-4e090d3a-67
0.256
AAR-POS-0daf6b7e-44
0.254
SID-ELM-8b394441-1
0.253
SID-ELM-8b394441-3
0.253
MIC-UNK-66895286-2
0.253
SID-ELM-b654bfa2-1
0.253
MAK-UNK-a7b37c5e-2
0.253
ALE-UNK-fca05062-3
0.253
AAR-UNI-c25c2f1e-65
0.253
AAR-UNI-c25c2f1e-82
0.253
SIM-SYN-a98e6a07-2
0.253
MAR-TRE-3e4e6814-31
0.253
BAR-COM-4e090d3a-15
0.253
MAR-TRE-4b834d9a-81
0.250
AUS-ARG-7cfdce8f-11
0.250
RAL-THA-2d450e86-1
0.250
TRY-UNI-714a760b-4
0.250
ALE-HEI-f28a35b5-1
0.250
MAR-TRE-9c797165-12
0.250
SID-ELM-2583a2cd-7
0.250
CHR-SOS-7098f804-8
0.250
SID-ELM-8b394441-6
0.250
ALP-POS-f13221e1-3
0.250
JOH-UNI-c7afdb96-12
0.250
DAR-DIA-fc970077-9
0.250
WIL-UNI-5578df48-6
0.250
WIL-UNI-5578df48-5
0.250
MAR-TRE-b77b7921-82
0.248
MAR-TRE-74c6519b-82
0.247
MAR-TRE-74c6519b-67
0.247
MAR-TRE-f6f5f473-67
0.247
SID-ELM-8b394441-12
0.247
SID-ELM-8b394441-9
0.247
PET-SGC-0f1d26ed-1
0.247
SID-ELM-b654bfa2-4
0.247
AAR-UNI-c25c2f1e-79
0.247
SID-ELM-b654bfa2-3
0.247
TRY-UNI-714a760b-5
0.247
JOH-UNI-c7afdb96-3
0.247
ALE-HEI-f28a35b5-14
0.247