Chemical ID: 6427605

CC1=C(C(n2cnc(c2N1)C(=O)N)c3cccc(c3)[N+](=O)[O-])C(=O)OC(C)C
Chemical ID:
6427605
Name [?]:
isopropyl 7-carbamoyl-4-methyl-2-(3-nitrophenyl)-1,5,8-triazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxylate
SMILES [?]:
CC1=C(C(n2cnc(c2N1)C(=O)N)c3cccc(c3)[N+](=O)[O-])C(=O)OC(C)C
InChi [?]:
InChI=1/C18H19N5O5/c1-9(2)28-18(25)13-10(3)21-17-14(16(19)24)20-8-22(17)15(13)11-5-4-6-12(7-11)23(26)27/h4-9,15,21H,1-3H3,(H2,19,24)
InChi Info:
AuxInfo=1/1/N:27,28,1,16,15,17,19,6,26,2,14,18,3,8,4,11,9,23,13,7,10,5,20,12,24,21,22,25/E:(1,2)(26,27)/CRV:23.5/rA:28cCCCCNCNCCNCONCCCCCCN+OO-COOCCC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s2s9;s8;d11;s11;s4;s14;d15;s16;d17;d14s18;s18;d20;s20;s3;d23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19N5O5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:6.10245
Area:556.475
Solvation:-7.80943
Coulombic:-81.6379
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:385.374
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:2.21
LogP (Chemaxon):0.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue