Chemical ID: 7429556

c1ccc(cc1)c2c3c([nH]n2)NC(=O)CC3c4ccc(cc4)[N+](=O)[O-]
Chemical ID:
7429556
Name [?]:
2-(4-nitrophenyl)-9-phenyl-5,7,8-triazabicyclo[4.3.0]nona-8,10-dien-4-one
SMILES [?]:
c1ccc(cc1)c2c3c([nH]n2)NC(=O)CC3c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H14N4O3/c23-15-10-14(11-6-8-13(9-7-11)22(24)25)16-17(20-21-18(16)19-15)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,19,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,18,22,19,21,15,17,4,20,16,13,8,7,9,12,11,10,23,14,24,25/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:22.5/rA:25cCCCCCCCCCNNNCOCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s13;s8s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N4O3
All Atoms:39
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:3.48771
Area:476.727
Solvation:-8.43047
Coulombic:-42.4837
Bond Count [?]
All:28
Single:18
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:334.329
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.25
LogP (Chemaxon):3.42

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Descriptor Annotations

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