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Chemical ID: 4712783
Chemical ID:
4712783
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c(c[nH]n3)CO2
InChi [?]:
InChI=1/C10H8N2O/c1-2-4-9-8(3-1)10-7(6-13-9)5-11-12-10/h1-5H,6H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,9,12,8,5,4,7,10,11,13/rA:13nCCCCCCCCCNNCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s8;s4s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8N2O |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.49739 |
Area: | 316.916 |
Solvation: | -2.4255 |
Coulombic: | -18.0913 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 172.183 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.17 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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