Chemical ID: 4291684

CC1(C2C1CC(C(C2)OC)(C)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])C
Chemical ID:
4291684
Name [?]:
(4-methoxy-3,7,7-trimethyl-norcaran-3-yl) 3,5-dinitrobenzoate
SMILES [?]:
CC1(C2C1CC(C(C2)OC)(C)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])C
InChi [?]:
InChI=1/C18H22N2O7/c1-17(2)13-8-15(26-4)18(3,9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15H,8-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,11,10,16,20,18,8,5,15,17,19,3,4,7,13,2,6,24,21,14,25,26,22,23,9,12/E:(1,2)(5,6)(11,12)(19,20)(22,23,24,25)/CRV:19.5,20.5/rA:27cCCCCCCCCOCCOCOCCCCCCN+OO-N+OO-C/rB:s1;s2;s2s3;s4;s5;s6;s3s7;s7;s9;s6;s6;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s17;d24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22N2O7
All Atoms:27
Heavy Atoms:27
Chiral Atoms:4
ZAP Information [?]
Total:-0.377327
Area:577.514
Solvation:-14.8152
Coulombic:-45.3531
Bond Count [?]
All:29
Single:23
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:378.377
H-Bond Donors:0
H-Bond Acceptors:9
XLogP:4.24
LogP (Chemaxon):3.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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